1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate

C23H22FNO6 — CID 10434560

IUPAC1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate
SMILESCC(OC(=O)C1CCC(N)CC1)c1cc(O)c2c(c1O)C(=O)c1ccc(F)cc1C2=O
InChIInChI=1S/C23H22FNO6/c1-10(31-23(30)11-2-5-13(25)6-3-11)15-9-17(26)18-19(21(15)28)20(27)14-7-4-12(24)8-16(14)22(18)29/h4,7-11,13,26,28H,2-3,5-6,25H2,1H3
InChIKeyXBVCCWHSIFONRE-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.13
Rot. Bonds3

About 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate

1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate (PubChem CID 10434560) has the molecular formula C23H22FNO6 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate
PubChem CID10434560
Molecular FormulaC23H22FNO6
Molecular Weight427.43 g/mol
Exact Mass427.14
IUPAC Name1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate
SMILESCC(OC(=O)C1CCC(N)CC1)c1cc(O)c2c(c1O)C(=O)c1ccc(F)cc1C2=O
InChIInChI=1S/C23H22FNO6/c1-10(31-23(30)11-2-5-13(25)6-3-11)15-9-17(26)18-19(21(15)28)20(27)14-7-4-12(24)8-16(14)22(18)29/h4,7-11,13,26,28H,2-3,5-6,25H2,1H3
InChIKeyXBVCCWHSIFONRE-UHFFFAOYSA-N
XLogP3.13
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate with MolForge

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Related Compounds

(10S)-8-acetyl-10-(4-amino-6-methyloxan-2-yl)oxy-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 44362607
Cyclohexanecarboxylic acid, 3-amino-, 3-acetyl-1,2,3,4,6,11-hexahydro-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1-naphthacenyl ester
CID 135613
(5,12-Dihydroxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl) 3-aminopropanoate;hydrochloride
CID 24193705
[4-[5-(4-Azaniumylcyclohexanecarbonyl)oxy-1,5-bis(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)pentoxy]carbonylcyclohexyl]azanium
CID 134972397
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (2S)-2-aminopropanoate;2,2,2-trifluoroacetic acid
CID 9804037
1-(7-Fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate
CID 9981878
1-(6-Fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]cyclohexane-1-carboxylate
CID 21673524
1-(7-Fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]cyclohexane-1-carboxylate
CID 21673525
Tubulin/EGFR inhibitor PMMB-317
CID 172966232
(5,12-Dihydroxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl) acetate
CID 419443
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)propyl acetate
CID 15360688
1-(1,4-Dihydroxy-9,10-dioxoanthracen-2-yl)butyl acetate
CID 15360689

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate?
The IUPAC name of 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate (CID 10434560) is 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate.
What is the SMILES notation for 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate?
The canonical SMILES for 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate is CC(OC(=O)C1CCC(N)CC1)c1cc(O)c2c(c1O)C(=O)c1ccc(F)cc1C2=O.
What is the InChIKey of 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate?
The InChIKey is XBVCCWHSIFONRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO6/c1-10(31-23(30)11-2-5-13(25)6-3-11)15-9-17(26)18-19(21(15)28)20(27)14-7-4-12(24)8-16(14)22(18)29/h4,7-11,13,26,28H,2-3,5-6,25H2,1H3.
What are the key properties of 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate?
1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,4-dihydroxy-9,10-dioxoanthracen-2-yl)ethyl 4-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 10434560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).